Molecule card · MolClass #154485
CCOC(=O)CC(=O)Nc1scc(C)c1C(=O)OCC
CCOC(=O)CC(=O)Nc1scc(C)c1C(=O)OCC: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 154485
- InChIKey
- DFNSSEKQONZPCG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCC)C1=C(SC=C1C)NC(=O)CC(=O)OCC
- Standard InChI
- InChI=1S/C13H17NO5S/c1-4-18-10(16)6-9(15)14-12-11(8(3)7-20-12)13(17)19-5-2/h7H,4-6H2,1-3H3,(H,14,15)
- Stored Murcko scaffold
- s1cccc1
Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 9
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 109.94 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 299.344 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 2.546
- CDK 2.12 · 2026-10-31
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.5%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 97.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.4%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 96.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 67.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 73.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 60.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 71.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.6%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 95.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 86.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.6%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 60.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.6%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 50.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 73.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 82.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.